Anton is a recently completed special-purpose supercomputer designed for molecular dynamics (MD) simulations of biomolecular systems. The machine's specialized hardware dramatically increases the speed of MD calculations, making possible for the first time the simulation of biological molecules at an atomic level of detail for periods on the order of a millisecond---about two orders of magnitude beyond the previous state of the art. Anton is now running simulations on a timescale at which many critically important, but poorly understood phenomena are known to occur, allowing the observation of aspects of protein dynamics that were previously inaccessible to both computational and experimental study. Here, we report Anton's performance when executing actual MD simulations whose accuracy has been validated against both existing MD software and experimental observations. We also discuss the manner in which novel algorithms have been coordinated with Anton's co-designed, application-specific hardware to achieve these results.

Anton is a recently completed special-purpose supercomputer designed for molecular dynamics (MD) simulations of biomolecular systems. The machine's specialized hardware dramatically increases the speed of MD calculations, making possible for the first time the simulation of biological molecules at an atomic level of detail for periods on the order of a millisecond---about two orders of magnitude beyond the previous state of the art. Anton is now running simulations on a timescale at which many critically important, but poorly understood phenomena are known to occur, allowing the observation of aspects of protein dynamics that were previously inaccessible to both computational and experimental study. Here, we report Anton's performance when executing actual MD simulations whose accuracy has been validated against both existing MD software and experimental observations. We also discuss the manner in which novel algorithms have been coordinated with Anton's co-designed, application-specific hardware to achieve these results.

We demonstrate the outstanding performance and scalability of the VPIC kinetic plasma modeling code on the heterogeneous IBM Roadrunner supercomputer at Los Alamos National Laboratory. VPIC is a three-dimensional, relativistic, electromagnetic, particle-in-cell (PIC) code that self-consistently evolves a kinetic plasma. VPIC simulations of laser plasma interaction were conducted at unprecedented fidelity and scale-up to 1.0 times 1012particles on as many as 136 times 106voxels-to model accurately the particle trapping physics occurring within a laser-driven hohlraum in an inertial confinement fusion experiment. During a parameter study of laser reflectivity as a function of laser intensity under experimentally realizable hohlraum conditions, we measured sustained performance exceeding 0.374 Pflop/s (s.p.) with the inner loop itself achieving 0.488 Pflop/s (s.p.). Given the increasing importance of data motion limitations, it is notable that this was measured in a PIC calculation-a technique that typically requires more data motion per computation than other techniques (such as dense matrix calculations, molecular dynamics N-body calculations and Monte-Carlo calculations) often used to demonstrate supercomputer performance. This capability opens up the exciting possibility of using VPIC to model, from first-principles, an issue critical to the success of the multi-billion dollar DOE/NNSA National Ignition Facility.

The ability to perform long, accurate molecular dynamics (MD) simulations involving proteins and other biological macro-molecules could in principle provide answers to some of the most important currently outstanding questions in the fields of biology, chemistry and medicine. A wide range of biologically interesting phenomena, however, occur over time scales on the order of a millisecond--about three orders of magnitude beyond the duration of the longest current MD simulations.

Although molecular dynamics (MD) simulations of biomolecular systems often run for days to months, many events of great scientific interest and pharmaceutical relevance occur on long time scales that remain beyond reach. We present several new algorithms and implementation techniques that significantly accelerate parallel MD simulations compared with current state-of-the-art codes. These include a novel parallel decomposition method and message-passing techniques that reduce communication requirements, as well as novel communication primitives that further reduce communication time. We have also developed numerical techniques that maintain high accuracy while using single precision computation in order to exploit processor-level vector instructions. These methods are embodied in a newly developed MD code called Desmond that achieves unprecedented simulation throughput and parallel scalability on commodity clusters. Our results suggest that Desmond's parallel performance substantially surpasses that of any previously described code. For example, on a standard benchmark, Desmond's performance on a conventional Opteron cluster with 2K processors slightly exceeded the reported performance of IBM's Blue Gene/L machine with 32K processors running its Blue Matter MD code.